(1R,3S,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
| Internal ID | 73d93ff4-3be3-4620-ad22-89326aae5856 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,3S,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid |
| SMILES (Canonical) | CC1CC(C2(C1CCC(=C2)C(=O)O)C(=O)C(C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@]2([C@H]1CCC(=C2)C(=O)O)C(=O)C(C)C)O |
| InChI | InChI=1S/C15H22O4/c1-8(2)13(17)15-7-10(14(18)19)4-5-11(15)9(3)6-12(15)16/h7-9,11-12,16H,4-6H2,1-3H3,(H,18,19)/t9-,11+,12+,15+/m1/s1 |
| InChI Key | DPAPFQJDXGYKDD-ZFVXVEAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6546 | 65.46% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8224 | 82.24% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | - | 0.3657 | 36.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.8539 | 85.39% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.8513 | 85.13% |
| CYP2C19 inhibition | - | 0.9277 | 92.77% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.8326 | 83.26% |
| CYP2C8 inhibition | - | 0.9295 | 92.95% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.7423 | 74.23% |
| Skin irritation | + | 0.7165 | 71.65% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7586 | 75.86% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5855 | 58.55% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6855 | 68.55% |
| Acute Oral Toxicity (c) | I | 0.6331 | 63.31% |
| Estrogen receptor binding | - | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.5403 | 54.03% |
| Aromatase binding | - | 0.7319 | 73.19% |
| PPAR gamma | - | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.9339 | 93.39% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.58% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.95% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.05% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163008836 |
| LOTUS | LTS0096290 |
| wikiData | Q104986373 |